Phytochemical Database for Neurological Disease

Phytochemical Name : Erlangerin B

Pubchem CID : 636994

Molecular formula: C24H24O9

Molecular weight : 456.400

Canonical SMILES : CC(=O)OC12C(CC3=CC(=C(C(=C3C1C4=CC5=C(C=C4)OCO5)OC)OC)OC)COC2=O

Synonymes : Erlangerin B

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C24H24O9

Molecular weight (g/mol) : 456.400

Num. heavy atoms : 33

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.420

Num. rotatable bonds : 6

Num. H-bond acceptors : 9

Num. H-bond donors : 0

Molar Refractivity : 113.620

Plasma TPSA : 98.750

Lipophilicity

Log P_o/w (iLOGP) : 3.630

Log P_o/w (XLOGP3) : 3.100

Log P_o/w (WLOGP) : 2.600

Log P_o/w (MLOGP) : 1.810

Log P_o/w (SILICOS-IT) : 3.780

Consensus Log P_o/w : 2.980

Water Solubility

Log S (ESOL) : -4.500

Solubility : 1.46E-02 mg/ml; 3.19E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.840

Solubility : 6.57E-03 mg/ml; 1.44E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.810

Solubility : 7.02E-04 mg/ml; 1.54E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : -1.275

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : Yes

Log Kp (skin permeation) : -2.748

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lignans, neolignans and related compounds

Class : Lignan lactones

Parent Level 1 : Lignan lactones